2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile

C18H25FN2 — CID 107902863

IUPAC2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC(C)(C)C1CCCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C18H25FN2/c1-18(2,3)16-5-4-9-21(10-8-16)13-15-11-17(19)7-6-14(15)12-20/h6-7,11,16H,4-5,8-10,13H2,1-3H3
InChIKeyQEEWUSFPVJWJKP-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.35
Rot. Bonds2

About 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile

2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107902863) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107902863
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC(C)(C)C1CCCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C18H25FN2/c1-18(2,3)16-5-4-9-21(10-8-16)13-15-11-17(19)7-6-14(15)12-20/h6-7,11,16H,4-5,8-10,13H2,1-3H3
InChIKeyQEEWUSFPVJWJKP-UHFFFAOYSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 62091617
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 86770943
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile (CID 107902863) is 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile is CC(C)(C)C1CCCN(Cc2cc(F)ccc2C#N)CC1.
What is the InChIKey of 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is QEEWUSFPVJWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-18(2,3)16-5-4-9-21(10-8-16)13-15-11-17(19)7-6-14(15)12-20/h6-7,11,16H,4-5,8-10,13H2,1-3H3.
What are the key properties of 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile?
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 288.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).