[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine

C14H21FN2S — CID 107453127

IUPAC[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
SMILESCC1(C)CCN(c2ccc(CN)c(F)c2)CCS1
InChIInChI=1S/C14H21FN2S/c1-14(2)5-6-17(7-8-18-14)12-4-3-11(10-16)13(15)9-12/h3-4,9H,5-8,10,16H2,1-2H3
InChIKeyURBSCXJKBGRUPT-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.01
Rot. Bonds2

About [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine (PubChem CID 107453127) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
PubChem CID107453127
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
SMILESCC1(C)CCN(c2ccc(CN)c(F)c2)CCS1
InChIInChI=1S/C14H21FN2S/c1-14(2)5-6-17(7-8-18-14)12-4-3-11(10-16)13(15)9-12/h3-4,9H,5-8,10,16H2,1-2H3
InChIKeyURBSCXJKBGRUPT-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-4-thiomorpholin-4-ylphenyl)methanamine
CID 115366694
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
[4-(azocan-1-yl)-2-fluorophenyl]methanamine
CID 115366666
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
[4-(4-cyclopropylpiperazin-1-yl)-2-fluorophenyl]methanamine
CID 113295404
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 107457091
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107453166
[2-fluoro-4-(1,4-oxazepan-4-yl)phenyl]methanamine
CID 115366849
4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
[4-(1,3-dihydroisoindol-2-yl)-2-fluorophenyl]methanamine
CID 115366831

Frequently Asked Questions

What is the IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine?
The IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine (CID 107453127) is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine.
What is the SMILES notation for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine?
The canonical SMILES for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine is CC1(C)CCN(c2ccc(CN)c(F)c2)CCS1.
What is the InChIKey of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine?
The InChIKey is URBSCXJKBGRUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-14(2)5-6-17(7-8-18-14)12-4-3-11(10-16)13(15)9-12/h3-4,9H,5-8,10,16H2,1-2H3.
What are the key properties of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine?
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine has a molecular weight of 268.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine is sourced from PubChem (CID 107453127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).