1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide

C18H25Cl2F3N2OS — CID 142995577

IUPAC1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide
SMILESC=CCC#Cc1ccc(Cl)c(Cl)c1.CN.CN(C)C(=O)CC(F)(F)F.CS
InChIInChI=1S/C11H8Cl2.C5H8F3NO.CH5N.CH4S/c1-2-3-4-5-9-6-7-10(12)11(13)8-9;1-9(2)4(10)3-5(6,7)8;2*1-2/h2,6-8H,1,3H2;3H2,1-2H3;2H2,1H3;2H,1H3
InChIKeyBBGZQFDPJAYUIZ-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.07
Rot. Bonds2

About 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide

1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide (PubChem CID 142995577) has the molecular formula C18H25Cl2F3N2OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide.

Molecular Properties

Compound Name1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide
PubChem CID142995577
Molecular FormulaC18H25Cl2F3N2OS
Molecular Weight445.38 g/mol
Exact Mass444.10
IUPAC Name1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide
SMILESC=CCC#Cc1ccc(Cl)c(Cl)c1.CN.CN(C)C(=O)CC(F)(F)F.CS
InChIInChI=1S/C11H8Cl2.C5H8F3NO.CH5N.CH4S/c1-2-3-4-5-9-6-7-10(12)11(13)8-9;1-9(2)4(10)3-5(6,7)8;2*1-2/h2,6-8H,1,3H2;3H2,1-2H3;2H2,1H3;2H,1H3
InChIKeyBBGZQFDPJAYUIZ-UHFFFAOYSA-N
XLogP5.07
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine
CID 142995595
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 56958304
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate
CID 152759332
(2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
CID 87858220
(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 58696270
2-(3,4-dichlorophenyl)-N-[3-(dimethylamino)-3-oxopropyl]-2-methylpropanamide
CID 49379512
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide?
The IUPAC name of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide (CID 142995577) is 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide.
What is the SMILES notation for 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide?
The canonical SMILES for 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide is C=CCC#Cc1ccc(Cl)c(Cl)c1.CN.CN(C)C(=O)CC(F)(F)F.CS.
What is the InChIKey of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide?
The InChIKey is BBGZQFDPJAYUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2.C5H8F3NO.CH5N.CH4S/c1-2-3-4-5-9-6-7-10(12)11(13)8-9;1-9(2)4(10)3-5(6,7)8;2*1-2/h2,6-8H,1,3H2;3H2,1-2H3;2H2,1H3;2H,1H3.
What are the key properties of 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide?
1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide has a molecular weight of 445.38 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-pent-4-en-1-ynylbenzene;methanamine;methanethiol;3,3,3-trifluoro-N,N-dimethylpropanamide is sourced from PubChem (CID 142995577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).