N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine

C16H17Cl2FN2S — CID 166899488

IUPACN-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine
SMILESCC(C)(C)SNC(c1cncc(Cl)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17Cl2FN2S/c1-16(2,3)22-21-15(11-6-12(17)9-20-8-11)10-4-5-14(19)13(18)7-10/h4-9,15,21H,1-3H3
InChIKeyUYWCPFRNFVRKNX-UHFFFAOYSA-N
MW359.30 g/mol
LogP5.65
Rot. Bonds4

About N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine

N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine (PubChem CID 166899488) has the molecular formula C16H17Cl2FN2S and a molecular weight of 359.30 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine
PubChem CID166899488
Molecular FormulaC16H17Cl2FN2S
Molecular Weight359.30 g/mol
Exact Mass358.05
IUPAC NameN-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine
SMILESCC(C)(C)SNC(c1cncc(Cl)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17Cl2FN2S/c1-16(2,3)22-21-15(11-6-12(17)9-20-8-11)10-4-5-14(19)13(18)7-10/h4-9,15,21H,1-3H3
InChIKeyUYWCPFRNFVRKNX-UHFFFAOYSA-N
XLogP5.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-methyl-1-(5-methyl-3-pyridinyl)methanamine
CID 113297209
N-tert-butylsulfanyl-1,1-bis(4-fluorophenyl)methanamine
CID 135227948
N-[(3-chloro-4-fluorophenyl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 115374528
1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 54967967
N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 63087158
1-(3,4-dichlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 81492170
N-[(3-chloro-4-fluorophenyl)-pyridin-3-ylmethyl]ethanamine
CID 63087157
1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 63969023
1-(3-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 55181591
1-(3-chloro-4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 63086652
(1R)-1-(3-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246807
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine?
The IUPAC name of N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine (CID 166899488) is N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine is CC(C)(C)SNC(c1cncc(Cl)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine?
The InChIKey is UYWCPFRNFVRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FN2S/c1-16(2,3)22-21-15(11-6-12(17)9-20-8-11)10-4-5-14(19)13(18)7-10/h4-9,15,21H,1-3H3.
What are the key properties of N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine?
N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine has a molecular weight of 359.30 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(3-chloro-4-fluorophenyl)-1-(5-chloro-3-pyridinyl)methanamine is sourced from PubChem (CID 166899488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).