(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine

C11H13F4NS — CID 19433014

IUPAC(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
SMILESCCCCSc1c(F)c(F)c(CN)c(F)c1F
InChIInChI=1S/C11H13F4NS/c1-2-3-4-17-11-9(14)7(12)6(5-16)8(13)10(11)15/h2-5,16H2,1H3
InChIKeyXCZJSUPXMAPCRH-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.59
Rot. Bonds5

About (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine

(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine (PubChem CID 19433014) has the molecular formula C11H13F4NS and a molecular weight of 267.29 g/mol. Its IUPAC name is (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine.

Molecular Properties

Compound Name(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
PubChem CID19433014
Molecular FormulaC11H13F4NS
Molecular Weight267.29 g/mol
Exact Mass267.07
IUPAC Name(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
SMILESCCCCSc1c(F)c(F)c(CN)c(F)c1F
InChIInChI=1S/C11H13F4NS/c1-2-3-4-17-11-9(14)7(12)6(5-16)8(13)10(11)15/h2-5,16H2,1H3
InChIKeyXCZJSUPXMAPCRH-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-butyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433019
butane;(2,3,4,5,6-pentafluorophenyl)methanamine
CID 175415233
(2,3,5,6-tetrafluoro-4-pentylphenyl)methanamine
CID 19433002
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine
CID 172706269
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
2-butylsulfanyl-1,3,5-trifluorobenzene
CID 142501810
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
(3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine
CID 80514524
(2,3,5,6-tetrafluoro-4-methylphenyl)methanamine
CID 11183147
tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide
CID 59545105

Frequently Asked Questions

What is the IUPAC name of (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine?
The IUPAC name of (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine (CID 19433014) is (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine.
What is the SMILES notation for (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine?
The canonical SMILES for (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine is CCCCSc1c(F)c(F)c(CN)c(F)c1F.
What is the InChIKey of (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine?
The InChIKey is XCZJSUPXMAPCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NS/c1-2-3-4-17-11-9(14)7(12)6(5-16)8(13)10(11)15/h2-5,16H2,1H3.
What are the key properties of (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine?
(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine has a molecular weight of 267.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine is sourced from PubChem (CID 19433014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).