N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

C14H17F3N2 — CID 116643484

IUPACN-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCC#CCCNC(CN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2/c1-2-3-4-9-19-13(10-18)11-5-7-12(8-6-11)14(15,16)17/h5-8,13,19H,4,9-10,18H2,1H3
InChIKeyKWXBPBWFGPVVRP-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.71
Rot. Bonds5

About N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 116643484) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID116643484
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC NameN-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCC#CCCNC(CN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2/c1-2-3-4-9-19-13(10-18)11-5-7-12(8-6-11)14(15,16)17/h5-8,13,19H,4,9-10,18H2,1H3
InChIKeyKWXBPBWFGPVVRP-UHFFFAOYSA-N
XLogP2.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643336
3-[[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]amino]propan-1-ol
CID 65376991
1-(furan-3-yl)-N-pent-3-ynylethane-1,2-diamine
CID 116643387
N-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-yn-1-amine
CID 115819277
1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643330
N-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65385455
1-(4-tert-butylphenyl)-N-propylhex-4-yn-1-amine
CID 105037317
1-(4-tert-butylphenyl)-N-propylethane-1,2-diamine
CID 62066764
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
N-(3-bromophenyl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65378734
N-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65377988
N-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]hex-4-yn-1-amine
CID 105181551

Frequently Asked Questions

What is the IUPAC name of N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 116643484) is N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is CC#CCCNC(CN)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is KWXBPBWFGPVVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-2-3-4-9-19-13(10-18)11-5-7-12(8-6-11)14(15,16)17/h5-8,13,19H,4,9-10,18H2,1H3.
What are the key properties of N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 270.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 116643484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).